(3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-3'-(1H-indol-3-ylmethyl)-5-methyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase ID: 212950
• Molecular Formular: C31H26N4O5
• Molecular Mass: 534.56194
• Monoisotopic Mass: 534.19031995
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)c1ccc3c(c1)OCCO3)Cc1c[nH]c3c1cccc3)C(=O)N2
• InChI: InChI=1S/C31H26N4O5/c1-16-6-8-22-20(12-16)31(30(38)33-22)27-26(23(34-31)13-17-15-32-21-5-3-2-4-19(17)21)28(36)35(29(27)37)18-7-9-24-25(14-18)40-11-10-39-24/h2-9,12,14-15,23,26-27,32,34H,10-11,13H2,1H3,(H,33,38)/t23?,26-,27+,31?/m1/s1
• InChIKey: PWDIAPLOLMCRTB-UZDMFAGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-3'-(1H-indol-3-ylmethyl)-5-methyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC Traditional name: (3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-3'-(1H-indol-3-ylmethyl)-5-methyl-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

Database IDs

• PubChem SID: 164268860
• PubChem CID: 16404768

CALCULATED PROPERTIES

• Acid pKa: 11.545504
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.77686286
• LogD (pH = 7.4): 2.4994574
• Log P: 3.406513
• Molar Refractivity: 146.5743 cm^3
• Polarizability: 57.31475 Å^3
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds